2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C9H12F3NO3 — CID 66370922

IUPAC2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)5-15-8(14)13-3-6-1-2-7(4-13)16-6/h6-7H,1-5H2
InChIKeyUIZYQOFNTOIPNO-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.55
Rot. Bonds1

About 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 66370922) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID66370922
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)5-15-8(14)13-3-6-1-2-7(4-13)16-6/h6-7H,1-5H2
InChIKeyUIZYQOFNTOIPNO-UHFFFAOYSA-N
XLogP1.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 66370922) is 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is O=C(OCC(F)(F)F)N1CC2CCC(C1)O2.
What is the InChIKey of 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is UIZYQOFNTOIPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)5-15-8(14)13-3-6-1-2-7(4-13)16-6/h6-7H,1-5H2.
What are the key properties of 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 66370922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).